#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324942
loop_
_publ_author_name
'Mrinal Sarkar'
'Rodolphe Clérac'
'Corine Mathonière'
'Nigel G. R. Hearns'
'Valerio Bertolasi'
'Debashis Ray'
_publ_contact_author_address
; Department of Chemistry 
 Indian Institute of Technology
 Kharagpur-721302
 India
;
_publ_contact_author_email       deposit@ccdc.cam.ac.uk
_publ_contact_author_fax         ' 913222-255303'
_publ_contact_author_name        ' Prof. Debashis Ray'
_publ_contact_author_phone       ' 03222-283324'
_publ_section_title
;
 New Phenoxido-Bridged Quasi-Tetrahedral and Rhomboidal [Cu4] Compounds
 Bearing μ4-Oxido or μ1,1-Azido Ligands: Synthesis, Chemical Reactivity,
 and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3922
_journal_page_last               3933
_journal_paper_doi               10.1021/ic102226j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C21 H29 Cu2 N11 O1, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C22.5 H32.5 Cu2 N11.5 O1.5'
_chemical_formula_weight         615.18
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.887(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6314(10)
_cell_length_b                   16.5650(10)
_cell_length_c                   19.2469(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5457.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37353
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0618P)²+5.1587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4523
_reflns_number_total             6493
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic102226j_si_001_2.cif
_cod_data_source_block           DR-MS-1-769535
_cod_original_cell_volume        5457.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22.50 H32.50 Cu2 N11.50 O1.50'
_cod_database_code               4324942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.15246(2) 0.51137(2) 0.41873(2) 0.03932(12) Uani 1 1 d .
Cu2 Cu 0.02293(2) 0.52932(2) 0.41568(2) 0.03637(12) Uani 1 1 d .
O1 O -0.07404(11) 0.59376(12) 0.40332(12) 0.0381(5) Uani 1 1 d .
N1 N -0.23509(13) 0.59187(14) 0.41046(14) 0.0362(5) Uani 1 1 d .
N2 N 0.07936(14) 0.61936(15) 0.38411(14) 0.0383(6) Uani 1 1 d .
N3 N -0.05266(15) 0.44958(15) 0.43550(17) 0.0474(7) Uani 1 1 d .
N4 N -0.04693(17) 0.37606(17) 0.43686(17) 0.0529(7) Uani 1 1 d .
N5 N -0.0416(2) 0.3080(2) 0.4414(3) 0.0920(13) Uani 1 1 d .
N6 N -0.21163(19) 0.4153(2) 0.3816(2) 0.0780(11) Uani 1 1 d .
N7 N -0.2745(2) 0.39005(18) 0.3763(2) 0.0655(9) Uani 1 1 d .
N8 N -0.3355(2) 0.3616(2) 0.3697(3) 0.0967(14) Uani 1 1 d .
N9 N 0.11560(15) 0.46215(16) 0.45346(15) 0.0439(6) Uani 1 1 d .
N10 N 0.12777(17) 0.39699(18) 0.43243(17) 0.0538(7) Uani 1 1 d .
N11 N 0.1437(3) 0.3346(3) 0.4159(3) 0.1079(17) Uani 1 1 d .
C1 C -0.08703(16) 0.66949(16) 0.38285(15) 0.0319(6) Uani 1 1 d .
C2 C -0.16116(16) 0.70550(17) 0.37779(17) 0.0357(7) Uani 1 1 d .
C3 C -0.17399(18) 0.78500(18) 0.35338(18) 0.0428(7) Uani 1 1 d .
H3 H -0.2227 0.8081 0.3507 0.051 Uiso 1 1 calc R
C4 C -0.11738(19) 0.83092(18) 0.33297(19) 0.0452(8) Uani 1 1 d .
C5 C -0.04517(19) 0.79622(18) 0.33966(18) 0.0428(7) Uani 1 1 d .
H5 H -0.0059 0.8264 0.3274 0.051 Uiso 1 1 calc R
C6 C -0.02860(17) 0.71699(17) 0.36436(16) 0.0364(7) Uani 1 1 d .
C7 C -0.22724(17) 0.66613(18) 0.39567(17) 0.0398(7) Uani 1 1 d .
H7 H -0.2696 0.6993 0.3965 0.048 Uiso 1 1 calc R
C8 C 0.04985(17) 0.68896(18) 0.36700(18) 0.0405(7) Uani 1 1 d .
H8 H 0.0832 0.7268 0.3545 0.049 Uiso 1 1 calc R
C9 C -0.1344(2) 0.9168(2) 0.3064(2) 0.0657(11) Uani 1 1 d .
H9A H -0.1264 0.9529 0.3465 0.099 Uiso 1 1 calc R
H9B H -0.1876 0.9207 0.2792 0.099 Uiso 1 1 calc R
H9C H -0.0999 0.9313 0.2766 0.099 Uiso 1 1 calc R
C10 C -0.31280(17) 0.56758(19) 0.42171(18) 0.0419(7) Uani 1 1 d .
H10 H -0.3086 0.5108 0.4364 0.050 Uiso 1 1 calc R
C11 C -0.3371(2) 0.6144(3) 0.4803(2) 0.0624(10) Uani 1 1 d .
H11A H -0.3395 0.6716 0.4688 0.075 Uiso 1 1 calc R
H11B H -0.2986 0.6069 0.5252 0.075 Uiso 1 1 calc R
C12 C -0.4169(2) 0.5858(3) 0.4882(2) 0.0692(12) Uani 1 1 d .
H12A H -0.4126 0.5304 0.5051 0.083 Uiso 1 1 calc R
H12B H -0.4330 0.6188 0.5238 0.083 Uiso 1 1 calc R
C13 C -0.4770(2) 0.5905(3) 0.4200(2) 0.0662(11) Uani 1 1 d .
H13A H -0.4854 0.6467 0.4059 0.079 Uiso 1 1 calc R
H13B H -0.5258 0.5692 0.4271 0.079 Uiso 1 1 calc R
C14 C -0.4541(2) 0.5444(3) 0.3613(2) 0.0700(12) Uani 1 1 d .
H14A H -0.4929 0.5527 0.3167 0.084 Uiso 1 1 calc R
H14B H -0.4523 0.4872 0.3723 0.084 Uiso 1 1 calc R
C15 C -0.3739(2) 0.5721(3) 0.35254(19) 0.0557(9) Uani 1 1 d .
H15A H -0.3583 0.5385 0.3171 0.067 Uiso 1 1 calc R
H15B H -0.3778 0.6273 0.3352 0.067 Uiso 1 1 calc R
C16 C 0.16154(18) 0.60840(19) 0.37727(19) 0.0447(8) Uani 1 1 d .
H16 H 0.1748 0.5513 0.3864 0.054 Uiso 1 1 calc R
C17 C 0.1688(2) 0.6269(3) 0.3020(2) 0.0770(13) Uani 1 1 d .
H17A H 0.1535 0.6824 0.2898 0.092 Uiso 1 1 calc R
H17B H 0.1346 0.5917 0.2681 0.092 Uiso 1 1 calc R
C18 C 0.2545(3) 0.6138(4) 0.2984(3) 0.108(2) Uani 1 1 d .
H18A H 0.2672 0.5569 0.3050 0.129 Uiso 1 1 calc R
H18B H 0.2603 0.6293 0.2513 0.129 Uiso 1 1 calc R
C19 C 0.3096(3) 0.6611(4) 0.3535(4) 0.117(3) Uani 1 1 d .
H19A H 0.3626 0.6493 0.3505 0.141 Uiso 1 1 calc R
H19B H 0.3003 0.7182 0.3438 0.141 Uiso 1 1 calc R
C20 C 0.3019(2) 0.6435(4) 0.4256(3) 0.0942(17) Uani 1 1 d .
H20A H 0.3368 0.6783 0.4594 0.113 Uiso 1 1 calc R
H20B H 0.3172 0.5880 0.4375 0.113 Uiso 1 1 calc R
C21 C 0.2181(2) 0.6565(3) 0.4322(2) 0.0714(12) Uani 1 1 d .
H21A H 0.2140 0.6405 0.4797 0.086 Uiso 1 1 calc R
H21B H 0.2050 0.7133 0.4261 0.086 Uiso 1 1 calc R
O1A O 0.0014(5) 0.4787(6) 0.2891(4) 0.111(3) Uiso 0.50 1 d P
N1A N 0.0239(4) 0.3515(5) 0.2494(5) 0.082(2) Uiso 0.50 1 d P
C1A C 0.0248(12) 0.4152(13) 0.2379(12) 0.172(7) Uiso 0.50 1 d P
C2A C 0.0206(9) 0.2739(8) 0.2421(9) 0.126(5) Uiso 0.50 1 d P
C3A C 0.0988(11) 0.3655(12) 0.2431(9) 0.156(6) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Cu1 N1 101.85(12) . .
N6 Cu1 N3 90.80(12) . .
N1 Cu1 N3 167.35(11) . .
N6 Cu1 O1 145.88(14) . .
N1 Cu1 O1 92.89(9) . .
N3 Cu1 O1 76.19(9) . .
N6 Cu1 N9 120.65(15) . 5_566
N1 Cu1 N9 88.41(10) . 5_566
N3 Cu1 N9 85.27(11) . 5_566
O1 Cu1 N9 90.03(9) . 5_566
N9 Cu2 N2 96.10(11) . .
N9 Cu2 N3 95.13(11) . .
N2 Cu2 N3 168.45(11) . .
N9 Cu2 O1 165.02(10) . .
N2 Cu2 O1 92.31(9) . .
N3 Cu2 O1 77.34(9) . .
C1 O1 Cu2 129.17(17) . .
C1 O1 Cu1 127.76(17) . .
Cu2 O1 Cu1 102.73(9) . .
C7 N1 C10 116.4(2) . .
C7 N1 Cu1 123.8(2) . .
C10 N1 Cu1 119.79(19) . .
C8 N2 C16 115.5(2) . .
C8 N2 Cu2 124.0(2) . .
C16 N2 Cu2 120.46(19) . .
N4 N3 Cu2 127.9(2) . .
N4 N3 Cu1 125.5(2) . .
Cu2 N3 Cu1 103.61(11) . .
N5 N4 N3 176.8(4) . .
N7 N6 Cu1 137.8(3) . .
N8 N7 N6 176.5(4) . .
N10 N9 Cu2 126.1(3) . .
N10 N9 Cu1 118.8(2) . 5_566
Cu2 N9 Cu1 105.61(12) . 5_566
N11 N10 N9 175.5(4) . .
O1 C1 C6 121.5(2) . .
O1 C1 C2 120.8(2) . .
C6 C1 C2 117.7(2) . .
C3 C2 C1 119.4(3) . .
C3 C2 C7 115.5(3) . .
C1 C2 C7 125.1(3) . .
C4 C3 C2 122.9(3) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C5 C4 C3 117.3(3) . .
C5 C4 C9 121.8(3) . .
C3 C4 C9 120.9(3) . .
C4 C5 C6 122.4(3) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C1 120.2(3) . .
C5 C6 C8 115.6(3) . .
C1 C6 C8 124.2(3) . .
N1 C7 C2 128.6(3) . .
N1 C7 H7 115.7 . .
C2 C7 H7 115.7 . .
N2 C8 C6 128.7(3) . .
N2 C8 H8 115.6 . .
C6 C8 H8 115.6 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 C15 110.3(3) . .
N1 C10 C11 113.8(3) . .
C15 C10 C11 111.3(3) . .
N1 C10 H10 107.0 . .
C15 C10 H10 107.0 . .
C11 C10 H10 107.0 . .
C10 C11 C12 110.3(3) . .
C10 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C13 C12 C11 112.1(3) . .
C13 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
C13 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C12 C13 C14 112.2(3) . .
C12 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C13 C14 C15 110.6(3) . .
C13 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C10 C15 C14 111.9(3) . .
C10 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
C10 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C21 C16 N2 111.6(3) . .
C21 C16 C17 111.9(3) . .
N2 C16 C17 111.4(3) . .
C21 C16 H16 107.2 . .
N2 C16 H16 107.2 . .
C17 C16 H16 107.2 . .
C16 C17 C18 108.8(3) . .
C16 C17 H17A 109.9 . .
C18 C17 H17A 109.9 . .
C16 C17 H17B 109.9 . .
C18 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
C19 C18 C17 112.0(4) . .
C19 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 112.4(5) . .
C20 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 111.4(4) . .
C19 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C16 C21 C20 111.1(4) . .
C16 C21 H21A 109.4 . .
C20 C21 H21A 109.4 . .
C16 C21 H21B 109.4 . .
C20 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C1A O1A O1A 69.6(11) 2 2
C1A O1A C1A 43.8(15) 2 .
O1A O1A C1A 46.8(8) 2 .
N1A N1A C1A 94.0(12) 2 .
N1A N1A C2A 89.1(7) 2 .
C1A N1A C2A 162.3(18) . .
N1A N1A C3A 169.7(11) 2 .
C1A N1A C3A 75.9(13) . .
C2A N1A C3A 100.2(12) . .
N1A N1A C1A 49.3(9) 2 2
C1A N1A C1A 49.3(17) . 2
C2A N1A C1A 138.1(12) . 2
C3A N1A C1A 121.7(13) . 2
N1A N1A C2A 57.3(6) 2 2
C1A N1A C2A 150.9(15) . 2
C2A N1A C2A 33.7(10) . 2
C3A N1A C2A 132.6(11) . 2
C1A N1A C2A 104.9(10) 2 2
N1A C1A C1A 81.9(12) . 2
N1A C1A O1A 156(2) . 2
C1A C1A O1A 85.4(16) 2 2
N1A C1A N1A 36.7(9) . 2
C1A C1A N1A 48.8(9) 2 2
O1A C1A N1A 122.2(17) 2 2
N1A C1A C3A 60.9(14) . .
C1A C1A C3A 137(2) 2 .
O1A C1A C3A 136.6(18) 2 .
N1A C1A C3A 97.6(16) 2 .
N1A C1A O1A 120.7(17) . .
C1A C1A O1A 50.8(11) 2 .
O1A C1A O1A 63.6(12) 2 .
N1A C1A O1A 97.4(11) 2 .
C3A C1A O1A 132.3(18) . .
C2A C2A N1A 88.9(7) 2 .
C2A C2A N1A 57.3(6) 2 2
N1A C2A N1A 33.6(7) . 2
N1A C3A C1A 43.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.943(3) .
Cu1 N1 1.953(2) .
Cu1 N3 1.994(2) .
Cu1 O1 2.0147(19) .
Cu1 N9 2.429(3) 5_566
Cu2 N9 1.966(3) .
Cu2 N2 1.968(2) .
Cu2 N3 1.978(3) .
Cu2 O1 1.9809(19) .
O1 C1 1.318(3) .
N1 C7 1.278(4) .
N1 C10 1.493(4) .
N2 C8 1.275(4) .
N2 C16 1.497(4) .
N3 N4 1.222(4) .
N4 N5 1.133(4) .
N6 N7 1.166(4) .
N7 N8 1.152(5) .
N9 N10 1.190(4) .
N9 Cu1 2.429(3) 5_566
N10 N11 1.136(5) .
C1 C6 1.408(4) .
C1 C2 1.419(4) .
C2 C3 1.398(4) .
C2 C7 1.447(4) .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.374(4) .
C4 C9 1.518(4) .
C5 C6 1.403(4) .
C5 H5 0.9300 .
C6 C8 1.448(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.500(5) .
C10 C11 1.513(5) .
C10 H10 0.9800 .
C11 C12 1.527(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.478(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.498(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.533(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.497(5) .
C16 C17 1.516(5) .
C16 H16 0.9800 .
C17 C18 1.545(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.480(9) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.456(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.529(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
O1A C1A 1.22(2) 2
O1A O1A 1.493(17) 2
O1A C1A 1.563(19) .
N1A N1A 0.851(15) 2
N1A C1A 1.08(2) .
N1A C2A 1.294(13) .
N1A C3A 1.374(18) .
N1A C1A 1.418(18) 2
N1A C2A 1.537(13) 2
C1A C1A 1.09(4) 2
C1A O1A 1.22(2) 2
C1A N1A 1.418(18) 2
C1A C3A 1.53(2) .
C2A C2A 0.85(3) 2
C2A N1A 1.537(13) 2
